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US10239861, Example 45

E3L016590
Internal ID: BDB016590
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016590/BDB016590.sdf
Basic Properties
Compound ID
E3L016590
Internal ID
BDB016590
Molecular formula
C20H23ClN6O
Molecular weight
398.898000
Exact mass
398.162187
XLogP
2.6959
TPSA
67.9800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 386.00000000 nM
1 activity record(s) imported
InChIKey
AWRKWFFALYGZIB-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(Cc3ccc(-n4ccnc4)cc3)C2)c(Cl)c1=O
Aliases
BDBM371565 (preferred) US10239861, Example 45 (source_name) BDBM371565 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM371565 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371565 Open - 10.7270/Q2X06991
PubChem CID121476439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(Cc3ccc(-n4ccnc4)cc3)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016590/BDB016590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016590/BDB016590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016590/BDB016590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016590/BDB016590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016590/BDB016590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371565 IC50 386 nM Moderate DOI: 10.7270/Q2X06991 1